[Systems]

HPC-Driven Drug Discovery

Leveraging distributed GPU clusters in the search for novel therapeutics for the treatment of psychiatric and neurodegenerative illness.

> STATUS: CLUSTER_ONLINE
> NODES: Oganesson + [name of Hieu's comp] + [name of Jara's comp]
> ARCH: RTX_50_SERIES
> TARGET: MB-COMT
Human MB-COMT protein rotation animation

[Research]

01

Candidate Generation

Combinatorial Enumeration + Generative Methods

02

Toxicity Screening

Hepatotoxicity + Off-Target Activity Checking

03

Lead Identification

Physics Simulation: MD + QM/MM

04

Open Publication

Open Release of Findings for Public Good

[About]

note: idc what order we're presented in. I'm happy to be last. We need someone to be called scientist, some people to be called engineer. Jara, I know you're a backend enthusiast. It would be cool if we can put you down as like chemistry / biology / biochem in addition to eng.

Solving the patient-treatement pairing problem becomes challenging when a treatment gap exists in therapeutics. At present such a gap exists: there are no liver-safe drugs that block the action of MB-COMT, a brain enzyme that breaks down dopamine.

We're a collection of scientists and engineers who met at work and found we share an interest in computational research in therapeutics, and we've joined the search.


// COLLABORATOR / Backend Engineering Specialist [or whatever you like]
Jara Rodriguez Founding Research Engineer [or whatever you like]

Specializing in [thing] and [other thing]. For example:

Specializing in biochemistry and backend software engineering.

// COLLABORATOR / Hardware Specialist [or whatever you like]
Hieu Ngo Founding Research Engineer [or whatever you like]

Specializing in [thing] and [other thing]. For example:

Specializing in software engineering and protein structure dynamics.

// COLLABORATOR / Engineering + Pharmacodynamics
Vincent Steffens Principal Scientist

Specializing in performance engineering and pharmacology